Investigating the Accuracy of Water Models through the Van Hove Correlation Function

Ray A. Matsumoto, Matthew W. Thompson, Van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Adri C.T. Van Duin, Paul R.C. Kent, Stephan Irle, Takeshi Egami, Peter T. Cummings

Research output: Contribution to journalArticlepeer-review

Abstract

We present molecular-simulation-based calculations of the Van Hove correlation function (VHF) of water using multiple modeling approaches: classical molecular dynamics with simple three-site nonpolarizable models, with a polarizable model, and with a reactive force field; density functional tight-binding molecular dynamics; and ab initio molecular dynamics. Due to the many orders of magnitude difference in the computational cost of these approaches, we investigate how small and short the simulations can be while still yielding sufficiently accurate and interpretable results for the VHF. We investigate the accuracy of the different models by comparing them to recently published inelastic X-ray scattering measurements of the VHF. We find that all of the models exhibit qualitative agreement with the experiments, and in some models and for some properties, the agreement is quantitative. This work lays the foundation for future simulation approaches to calculating the VHF for aqueous solutions in bulk and under nanoconfinement.

Original languageEnglish (US)
Pages (from-to)5992-6005
Number of pages14
JournalJournal of Chemical Theory and Computation
Volume17
Issue number10
DOIs
StatePublished - Oct 12 2021

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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